7QZR

Structure of native leukocyte myeloperoxidase in complex with the Staphyloccal Peroxidase Inhibitor SPIN from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	213.15
Detector technology	PIXEL
Collection date	2020-11-18
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.873
Spacegroup name	P 43 21 2
Unit cell lengths	112.085, 112.085, 249.949
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 2.180
R-factor	0.2059
Rwork	0.204
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uzu
RMSD bond length	0.008
RMSD bond angle	0.980
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.814	19.814	2.327
High resolution limit [Å]	2.180	6.422	2.180
Rmerge	0.280	0.092	1.220
Rmeas	0.300	0.097	1.355
Rpim	0.105	0.032	0.582
Total number of observations	525797	30850	18209
Number of reflections	68945	3446	3448
<I/σ(I)>	6.19	14.78	1.57
Completeness [%]	92.9	100	48.4
Completeness (spherical) [%]	82.4	100.0	23.5
Completeness (ellipsoidal) [%]	92.9	100.0	48.4
Redundancy	7.63	8.95	5.28
CC(1/2)	0.988	0.997	0.512
Anomalous completeness (spherical)	82.0	100.0	24.0
Anomalous completeness	92.6	100.0	48.6
Anomalous redundancy	4.0	5.1	2.7
CC(ano)	-0.080	-0.323	0.000
|DANO|/σ(DANO)	0.7	0.6	0.8

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.179 Å	1.000, 1.000, 1.000
2.179 Å	0.000, 0.000, 0.000
2.486 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	298	8% (w/V) PEG 20000, 0.1 M BICINE pH 9, 0.5% (V/V) Dioxane